Try beta.chemspider
- 3 of 3 defined stereocentres
4-Chloro-N-({(2R,4S,5S)-5-[(4-phenyl-1-piperazinyl)methyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)benzenesulfonamide
c1ccc(cc1)N2CCN(CC2)C[C@H]3C[N@@]4CC[C@H]3C[C@@H]4CNS(=O)(=O)c5ccc(cc5)Cl
InChI=1S/C25H33ClN4O2S/c26-22-6-8-25(9-7-22)33(31,32)27-17-24-16-20-10-11-30(24)19-21(20)18-28-12-14-29(15-13-28)23-4-2-1-3-5-23/h1-9,20-21,24,27H,10-19H2/t20-,21-,24+/m0/s1
VVYWSGLEXVPZCI-AWRGLXIESA-N
CSID:21381570, http://www.chemspider.com/Chemical-Structure.21381570.html (accessed 02:25, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.02 (Adapted Stein & Brown method) Melting Pt (deg C): 257.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-013 (Modified Grain method) Subcooled liquid VP: 9.37E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.643 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.598E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -14.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1554 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1694 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1177 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6233 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2212 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.25E-008 Pa (9.37E-011 mm Hg) Log Koa (Koawin est ): 18.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 240 Octanol/air (Koa) model: 6.34E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.6623 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.540 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.106E+006 Log Koc: 6.323 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.465 (BCF = 292.1) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 1.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.061E+013 hours (4.422E+011 days) Half-Life from Model Lake : 1.158E+014 hours (4.824E+012 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.38e-006 0.751 1000 Water 3.94 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.26 3.89e+004 0 Persistence Time: 8.2e+003 hr
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